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PUBCHEM-ZINC02172682

 MMsINC code: MMs02880743
Type: Neutral
Formula: C20H23N3O4
SMILES:   OC(=O)C(NC(=O)CNC(=O)CNCc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C20H23N3O4/c24-18(13-21-12-16-9-5-2-6-10-16)22-14-19(25)23-17(20(26)27)11-15-7-3-1-4-8-15/h1-10,17,21H,11-14H2,(H,22,24)(H,23,25)(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -3.29573  SlogP: 0.97087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377596  Sterimol/B1: 2.54212  Sterimol/B2: 3.29268  Sterimol/B3: 3.76501
  Sterimol/B4: 9.27955  Sterimol/L: 19.3091 
 
 Surface and Volume Properties
  Accessible surface: 686.364  Positive charged surface: 418.884  Negative charged surface: 267.481  Volume: 359.375
  Hydrophobic surface: 491.383  Hydrophilic surface: 194.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02880744
PUBCHEM-ZINC02172682